7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine

C79H82Cl3N19O4 — CID 157308940

IUPAC7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine
SMILESCC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)CC4CC4)c3n2)c2cc(Cl)cnc21.CC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)O)c3n2)c2cc(Cl)cnc21.CNc1cc(-c2cn(C(C)C)c3ncc(Cl)cc23)nc2c(C(=O)CC3CC3)cnn12.NC1CC1
InChIInChI=1S/C29H29ClN6O.C25H23ClN6O2.C22H23ClN6O.C3H7N/c1-18(2)35-17-24(22-12-21(30)14-31-28(22)35)25-13-27(34(3)16-20-7-5-4-6-8-20)36-29(33-25)23(15-32-36)26(37)11-19-9-10-19;1-15(2)31-14-20(18-9-17(26)11-27-23(18)31)21-10-22(30(3)13-16-7-5-4-6-8-16)32-24(29-21)19(12-28-32)25(33)34;1-12(2)28-11-17(15-7-14(23)9-25-21(15)28)18-8-20(24-3)29-22(27-18)16(10-26-29)19(30)6-13-4-5-13;4-3-1-2-3/h4-8,12-15,17-19H,9-11,16H2,1-3H3;4-12,14-15H,13H2,1-3H3,(H,33,34);7-13,24H,4-6H2,1-3H3;3H,1-2,4H2
InChIKeyBCUVJNCQUXHIJP-UHFFFAOYSA-N
MW1468.01 g/mol
LogP17.03
Rot. Bonds20

About 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine

7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine (PubChem CID 157308940) has the molecular formula C79H82Cl3N19O4 and a molecular weight of 1468.01 g/mol. Its IUPAC name is 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine.

Molecular Properties

Compound Name7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine
PubChem CID157308940
Molecular FormulaC79H82Cl3N19O4
Molecular Weight1468.01 g/mol
Exact Mass1465.59
IUPAC Name7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine
SMILESCC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)CC4CC4)c3n2)c2cc(Cl)cnc21.CC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)O)c3n2)c2cc(Cl)cnc21.CNc1cc(-c2cn(C(C)C)c3ncc(Cl)cc23)nc2c(C(=O)CC3CC3)cnn12.NC1CC1
InChIInChI=1S/C29H29ClN6O.C25H23ClN6O2.C22H23ClN6O.C3H7N/c1-18(2)35-17-24(22-12-21(30)14-31-28(22)35)25-13-27(34(3)16-20-7-5-4-6-8-20)36-29(33-25)23(15-32-36)26(37)11-19-9-10-19;1-15(2)31-14-20(18-9-17(26)11-27-23(18)31)21-10-22(30(3)13-16-7-5-4-6-8-16)32-24(29-21)19(12-28-32)25(33)34;1-12(2)28-11-17(15-7-14(23)9-25-21(15)28)18-8-20(24-3)29-22(27-18)16(10-26-29)19(30)6-13-4-5-13;4-3-1-2-3/h4-8,12-15,17-19H,9-11,16H2,1-3H3;4-12,14-15H,13H2,1-3H3,(H,33,34);7-13,24H,4-6H2,1-3H3;3H,1-2,4H2
InChIKeyBCUVJNCQUXHIJP-UHFFFAOYSA-N
XLogP17.03
TPSA260.00 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms105
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001468.01
LogP ≤ 517.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

Analyze 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine?
The IUPAC name of 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine (CID 157308940) is 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine.
What is the SMILES notation for 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine?
The canonical SMILES for 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine is CC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)CC4CC4)c3n2)c2cc(Cl)cnc21.CC(C)n1cc(-c2cc(N(C)Cc3ccccc3)n3ncc(C(=O)O)c3n2)c2cc(Cl)cnc21.CNc1cc(-c2cn(C(C)C)c3ncc(Cl)cc23)nc2c(C(=O)CC3CC3)cnn12.NC1CC1.
What is the InChIKey of 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine?
The InChIKey is BCUVJNCQUXHIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN6O.C25H23ClN6O2.C22H23ClN6O.C3H7N/c1-18(2)35-17-24(22-12-21(30)14-31-28(22)35)25-13-27(34(3)16-20-7-5-4-6-8-20)36-29(33-25)23(15-32-36)26(37)11-19-9-10-19;1-15(2)31-14-20(18-9-17(26)11-27-23(18)31)21-10-22(30(3)13-16-7-5-4-6-8-16)32-24(29-21)19(12-28-32)25(33)34;1-12(2)28-11-17(15-7-14(23)9-25-21(15)28)18-8-20(24-3)29-22(27-18)16(10-26-29)19(30)6-13-4-5-13;4-3-1-2-3/h4-8,12-15,17-19H,9-11,16H2,1-3H3;4-12,14-15H,13H2,1-3H3,(H,33,34);7-13,24H,4-6H2,1-3H3;3H,1-2,4H2.
What are the key properties of 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine?
7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine has a molecular weight of 1468.01 g/mol, XLogP of 17.03, 20 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;1-[7-[benzyl(methyl)amino]-5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;1-[5-(5-chloro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)-7-(methylamino)pyrazolo[1,5-a]pyrimidin-3-yl]-2-cyclopropylethanone;cyclopropanamine is sourced from PubChem (CID 157308940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).